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Studies on large electronic systems with PPP : Testimony of PPP 's activity
Author(s) -
I'Haya Y. J.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370417
Subject(s) - cndo/2 , polyacetylene , hamiltonian (control theory) , black phosphorus , crystal (programming language) , conjugated system , chemistry , computational chemistry , graphite , physics , molecular physics , condensed matter physics , quantum mechanics , molecule , mathematics , doping , organic chemistry , optoelectronics , computer science , mathematical optimization , programming language , polymer
It is nearly 40 years since the PPP method was proposed, and we demonstrate here that the method is still active in studying the electronic structures of very large conjugated systems and/or periodic systems. The kink (solition) problems in polyacetylene are solved with the UHF ‐ PPP Hamiltonian, demonstrating that there appear several new features which have not been obtained without considering the interelectronic interactions of the PPP type. Next, the electron correlation effect in polyacetylene is discussed through the crystal orbital‐ PPP CI calculations. Finally, three‐dimensional crystal orbital‐ CNDO calculations on graphite and black phosphorus are reported.